Detailed information for compound 1402427

Basic information

Technical information
  • TDR Targets ID: 1402427
  • Name: N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmeth ylamino)benzamide
  • MW: 375.806 | Formula: C18H18ClN3O4
  • H donors: 2 H acceptors: 3 LogP: 4.16 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])NCC1CCCO1
  • InChi: 1S/C18H18ClN3O4/c19-13-3-1-4-14(10-13)21-18(23)12-6-7-16(17(9-12)22(24)25)20-11-15-5-2-8-26-15/h1,3-4,6-7,9-10,15,20H,2,5,8,11H2,(H,21,23)
  • InChiKey: HFKOVQXZFGUXMP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-chlorophenyl)-3-nitro-4-(tetrahydrofuran-2-ylmethylamino)benzamide
  • N-(3-chlorophenyl)-3-nitro-4-(2-tetrahydrofuranylmethylamino)benzamide
  • N-(3-chlorophenyl)-3-nitro-4-(tetrahydrofurfurylamino)benzamide
  • MLS000579552
  • N-(3-chlorophenyl)-3-nitro-4-[(tetrahydro-2-furanylmethyl)amino]benzamide
  • SMR000198989

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.0224 0.6652
Brugia malayi Thioredoxin family protein 0.0705 0.4357 1
Echinococcus multilocularis geminin 0.0168 0.1017 0.1641
Mycobacterium tuberculosis Conserved hypothetical protein 0.0705 0.4357 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0052
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0219 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0052
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0317 0.0607
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6059 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0317 0.0607
Schistosoma mansoni cpg binding protein 0.0037 0.0202 0.0382
Echinococcus multilocularis Transglutaminase 0.0705 0.4357 0.7178
Echinococcus multilocularis expressed protein 0.004 0.0224 0.0327
Schistosoma mansoni hypothetical protein 0.0494 0.3043 0.5903
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052
Schistosoma mansoni hypothetical protein 0.0705 0.4357 0.8455
Echinococcus granulosus expressed protein 0.004 0.0224 0.0385
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0027 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0224 0.0515
Echinococcus granulosus cpg binding protein 0.0037 0.0202 0.034
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0189 0.5381
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.004 0.0022
Giardia lamblia Hypothetical protein 0.0705 0.4357 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052
Mycobacterium ulcerans hypothetical protein 0.0705 0.4357 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.0189 0.0359
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0317 1
Giardia lamblia Transglutaminase/protease, putative 0.0705 0.4357 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052
Echinococcus granulosus geminin 0.0168 0.1017 0.1931
Mycobacterium ulcerans hypothetical protein 0.0705 0.4357 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0023 0.0052
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0317 0.0565
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0052
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052
Schistosoma mansoni cpg binding protein 0.0037 0.0202 0.0382
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.0224 0.0428
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0431 0.0828
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0052
Trichomonas vaginalis rotamase, putative 0.004 0.0224 0.0515
Echinococcus granulosus dnaJ subfamily B 0.0494 0.3043 0.5885
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0317 0.048
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.5153 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0382 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0189 0.0347
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0023 0.0052
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0317 0.0565
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.004 0.0026
Mycobacterium ulcerans putative transglutaminase-like protein 0.0705 0.4357 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0317 0.0607
Schistosoma mansoni rotamase 0.004 0.0224 0.0427
Schistosoma mansoni hypothetical protein 0.0168 0.1017 0.1967
Mycobacterium leprae Conserved hypothetical protein 0.0705 0.4357 0.5
Echinococcus granulosus Transglutaminase 0.0705 0.4357 0.8448
Mycobacterium tuberculosis Hypothetical protein 0.0705 0.4357 0.5
Trichomonas vaginalis rotamase, putative 0.0039 0.0219 0.0502
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0012 0.005 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.5153 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.5153 0.8497
Mycobacterium tuberculosis Conserved hypothetical protein 0.0705 0.4357 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0202 0.0289
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.0219 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0219 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0052
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0052
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0317 0.048
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.0219 0.5075
Mycobacterium ulcerans transglutaminase family protein 0.0705 0.4357 0.5
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.3043 0.5
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.0219 1
Mycobacterium leprae Conserved hypothetical protein 0.0705 0.4357 0.5
Mycobacterium tuberculosis Long conserved protein 0.0705 0.4357 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052
Schistosoma mansoni hypothetical protein 0.0168 0.1017 0.1967
Trichomonas vaginalis peptide N-glycanase, putative 0.0705 0.4357 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.0219 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0023 0.0052
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0317 0.0643
Mycobacterium tuberculosis Conserved protein 0.0705 0.4357 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0052

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) > 500 uM PUBCHEM_BIOASSAY: Fluorescence Biochemical Dose Confirmation to Identify Inhibitors of Yeast HDACs. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463207] ChEMBL. No reference
Potency (functional) 0.3548 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 1.5849 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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